# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_year                    ?
_journal_page_first              ?

_publ_contact_author_name        'Chad Mirkin'
_publ_contact_author_address     
;
Department of Chemistry
Northwestern University
Evanston
IL
60208-3113
UNITED STATES OF AMERICA
;

_publ_contact_author_email       CAMIRKIN@CHEM.NORTHWESTERN.EDU

_publ_section_title              
;
Coordination polymers with macrocyclic cages and
pockets within their backbones
;
loop_
_publ_author_name
'Chad Mirkin'
'Charlotte L. Stern'

data_2
_database_code_depnum_ccdc_archive 'CCDC 240741'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H16 Ag F3 N2 O3 S3'
_chemical_formula_weight         581.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1464(12)
_cell_length_b                   8.7729(7)
_cell_length_c                   16.6884(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0870(10)
_cell_angle_gamma                90.00
_cell_volume                     2141.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7581
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19483
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         28.75
_reflns_number_total             5219
_reflns_number_gt                3927
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w==1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    fixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5219
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0000 0.5000 0.0000 0.03043(9) Uani 1 2 d S . .
Ag2 Ag 0.5000 0.5000 0.0000 0.02942(9) Uani 1 2 d S . .
S1 S 0.09588(4) 0.57281(7) 0.17002(4) 0.02680(15) Uani 1 1 d . . .
S2 S 0.51615(4) 0.56484(7) 0.17660(4) 0.02828(15) Uani 1 1 d . . .
S3 S 0.78690(4) 0.55919(7) 0.11597(4) 0.02379(14) Uani 1 1 d . . .
F1 F 0.79628(12) 0.82545(17) 0.18756(10) 0.0472(4) Uani 1 1 d . . .
F2 F 0.75295(11) 0.64477(19) 0.25556(9) 0.0416(4) Uani 1 1 d . . .
F3 F 0.89396(11) 0.6643(2) 0.25482(9) 0.0479(4) Uani 1 1 d . . .
O1 O 0.85451(12) 0.6100(2) 0.07522(11) 0.0336(4) Uani 1 1 d . . .
O2 O 0.80025(13) 0.4087(2) 0.14986(13) 0.0398(5) Uani 1 1 d . . .
O3 O 0.69395(12) 0.5973(2) 0.07384(11) 0.0371(4) Uani 1 1 d . . .
N1 N 0.05150(12) 0.7338(2) -0.00541(11) 0.0214(4) Uani 1 1 d . . .
N2 N 0.44603(13) 0.7322(2) 0.00527(12) 0.0221(4) Uani 1 1 d . . .
C1 C 0.06343(16) 0.7837(3) -0.07794(14) 0.0252(5) Uani 1 1 d . . .
H1 H 0.0447 0.7201 -0.1254 0.030 Uiso 1 1 calc R . .
C2 C 0.10164(16) 0.9232(3) -0.08631(16) 0.0283(5) Uani 1 1 d . . .
H2 H 0.1081 0.9559 -0.1387 0.034 Uiso 1 1 calc R . .
C3 C 0.13033(18) 1.0146(3) -0.01721(18) 0.0279(6) Uani 1 1 d . . .
H3 H 0.1572 1.1112 -0.0212 0.033 Uiso 1 1 calc R . .
C4 C 0.11935(16) 0.9632(3) 0.05829(15) 0.0249(5) Uani 1 1 d . . .
H4 H 0.1391 1.0240 0.1068 0.030 Uiso 1 1 calc R . .
C5 C 0.07926(15) 0.8224(2) 0.06230(14) 0.0208(5) Uani 1 1 d . . .
C6 C 0.06087(16) 0.7684(3) 0.14201(14) 0.0251(5) Uani 1 1 d . . .
H6A H -0.0055 0.7776 0.1372 0.030 Uiso 1 1 calc R . .
H6B H 0.0932 0.8366 0.1875 0.030 Uiso 1 1 calc R . .
C7 C 0.21324(16) 0.5775(2) 0.17103(13) 0.0227(5) Uani 1 1 d . . .
C8 C 0.24830(19) 0.4656(3) 0.12891(16) 0.0308(6) Uani 1 1 d . . .
H8 H 0.2087 0.3896 0.0985 0.037 Uiso 1 1 calc R . .
C9 C 0.33903(19) 0.4636(3) 0.13081(16) 0.0322(6) Uani 1 1 d . . .
H9 H 0.3616 0.3862 0.1016 0.039 Uiso 1 1 calc R . .
C10 C 0.39865(16) 0.5725(3) 0.17465(14) 0.0242(5) Uani 1 1 d . . .
C11 C 0.36378(17) 0.6862(3) 0.21688(15) 0.0300(5) Uani 1 1 d . . .
H11 H 0.4035 0.7625 0.2468 0.036 Uiso 1 1 calc R . .
C12 C 0.27255(17) 0.6885(3) 0.21544(15) 0.0292(5) Uani 1 1 d . . .
H12 H 0.2498 0.7656 0.2447 0.035 Uiso 1 1 calc R . .
C13 C 0.38447(16) 0.7847(3) -0.06176(15) 0.0278(5) Uani 1 1 d . . .
H13 H 0.3675 0.7217 -0.1096 0.033 Uiso 1 1 calc R . .
C14 C 0.34464(17) 0.9268(3) -0.06417(16) 0.0325(6) Uani 1 1 d . . .
H14 H 0.3023 0.9618 -0.1132 0.039 Uiso 1 1 calc R . .
C15 C 0.36742(19) 1.0171(3) 0.00587(19) 0.0322(6) Uani 1 1 d . . .
H15 H 0.3411 1.1154 0.0059 0.039 Uiso 1 1 calc R . .
C16 C 0.42940(17) 0.9617(3) 0.07615(17) 0.0283(5) Uani 1 1 d . . .
H16 H 0.4453 1.0212 0.1254 0.034 Uiso 1 1 calc R . .
C17 C 0.46786(15) 0.8196(3) 0.07423(14) 0.0224(5) Uani 1 1 d . . .
C18 C 0.53799(16) 0.7594(3) 0.14845(15) 0.0265(5) Uani 1 1 d . . .
H18A H 0.5400 0.8270 0.1964 0.032 Uiso 1 1 calc R . .
H18B H 0.5988 0.7631 0.1369 0.032 Uiso 1 1 calc R . .
C19 C 0.80865(17) 0.6787(3) 0.20822(15) 0.0290(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.03618(17) 0.01731(15) 0.03554(17) -0.00190(10) 0.00529(13) -0.00675(10)
Ag2 0.04139(18) 0.01826(15) 0.03116(16) -0.00153(10) 0.01398(13) 0.00549(10)
S1 0.0289(3) 0.0243(3) 0.0264(3) 0.0055(2) 0.0058(2) -0.0030(2)
S2 0.0308(3) 0.0272(3) 0.0276(3) 0.0053(2) 0.0092(3) 0.0081(3)
S3 0.0243(3) 0.0190(3) 0.0294(3) -0.0009(2) 0.0095(2) -0.0014(2)
F1 0.0764(13) 0.0212(8) 0.0406(9) -0.0041(7) 0.0092(8) -0.0008(8)
F2 0.0489(10) 0.0508(10) 0.0296(8) -0.0010(7) 0.0182(7) 0.0024(8)
F3 0.0354(9) 0.0643(12) 0.0355(9) -0.0002(8) -0.0060(7) -0.0059(8)
O1 0.0352(10) 0.0327(10) 0.0376(10) -0.0001(8) 0.0174(8) -0.0057(8)
O2 0.0486(12) 0.0186(9) 0.0590(12) 0.0051(8) 0.0263(10) -0.0001(8)
O3 0.0286(10) 0.0468(11) 0.0317(10) -0.0109(8) 0.0004(8) 0.0036(8)
N1 0.0226(10) 0.0184(9) 0.0232(10) 0.0003(7) 0.0061(8) 0.0016(8)
N2 0.0235(10) 0.0188(9) 0.0237(10) 0.0006(8) 0.0055(8) 0.0007(8)
C1 0.0281(13) 0.0247(12) 0.0230(12) -0.0005(9) 0.0068(10) 0.0034(10)
C2 0.0283(13) 0.0295(14) 0.0293(13) 0.0062(10) 0.0115(10) 0.0029(10)
C3 0.0261(13) 0.0196(12) 0.0391(15) 0.0056(10) 0.0106(11) -0.0023(9)
C4 0.0243(12) 0.0215(11) 0.0276(13) -0.0015(9) 0.0046(10) -0.0021(9)
C5 0.0188(11) 0.0182(11) 0.0246(11) -0.0008(9) 0.0040(9) 0.0012(8)
C6 0.0285(12) 0.0221(12) 0.0245(12) -0.0009(9) 0.0063(10) 0.0018(9)
C7 0.0284(12) 0.0206(11) 0.0186(11) 0.0059(9) 0.0050(9) -0.0001(9)
C8 0.0385(15) 0.0242(12) 0.0284(13) -0.0048(10) 0.0063(11) -0.0062(11)
C9 0.0456(16) 0.0235(12) 0.0301(14) -0.0056(10) 0.0147(12) 0.0051(11)
C10 0.0294(13) 0.0236(12) 0.0195(11) 0.0048(9) 0.0064(9) 0.0043(10)
C11 0.0304(13) 0.0296(13) 0.0289(13) -0.0100(10) 0.0058(10) -0.0024(11)
C12 0.0331(14) 0.0262(13) 0.0283(13) -0.0085(10) 0.0080(10) -0.0001(10)
C13 0.0293(13) 0.0257(12) 0.0263(12) 0.0019(10) 0.0033(10) -0.0020(10)
C14 0.0265(13) 0.0316(14) 0.0366(14) 0.0096(11) 0.0030(11) 0.0044(11)
C15 0.0296(14) 0.0241(13) 0.0447(17) 0.0029(11) 0.0128(12) 0.0066(10)
C16 0.0296(13) 0.0229(12) 0.0347(14) -0.0038(10) 0.0124(11) 0.0017(10)
C17 0.0232(12) 0.0198(11) 0.0258(12) -0.0003(9) 0.0090(9) -0.0025(9)
C18 0.0289(13) 0.0249(12) 0.0256(12) -0.0010(10) 0.0068(10) 0.0018(10)
C19 0.0320(14) 0.0271(13) 0.0256(13) 0.0020(10) 0.0035(10) -0.0002(10)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.2048(18) 3_565 ?
Ag1 N1 2.2048(18) . ?
Ag1 S1 2.9022(6) 3_565 ?
Ag1 S1 2.9022(6) . ?
Ag2 N2 2.2054(18) 3_665 ?
Ag2 N2 2.2054(18) . ?
Ag2 S2 2.9486(7) . ?
Ag2 S2 2.9486(7) 3_665 ?
S1 C7 1.774(2) . ?
S1 C6 1.821(2) . ?
S2 C10 1.773(2) . ?
S2 C18 1.823(2) . ?
S3 O2 1.4299(19) . ?
S3 O1 1.4394(17) . ?
S3 O3 1.4398(18) . ?
S3 C19 1.820(3) . ?
F1 C19 1.334(3) . ?
F2 C19 1.331(3) . ?
F3 C19 1.329(3) . ?
N1 C1 1.343(3) . ?
N1 C5 1.346(3) . ?
N2 C13 1.338(3) . ?
N2 C17 1.350(3) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.505(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.391(3) . ?
C7 C12 1.399(3) . ?
C8 C9 1.366(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(3) . ?
C11 C12 1.376(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.502(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 180.0 3_565 . ?
N1 Ag1 S1 75.10(5) 3_565 3_565 ?
N1 Ag1 S1 104.90(5) . 3_565 ?
N1 Ag1 S1 104.90(5) 3_565 . ?
N1 Ag1 S1 75.10(5) . . ?
S1 Ag1 S1 180.000(13) 3_565 . ?
N2 Ag2 N2 180.00(12) 3_665 . ?
N2 Ag2 S2 106.43(5) 3_665 . ?
N2 Ag2 S2 73.57(5) . . ?
N2 Ag2 S2 73.57(5) 3_665 3_665 ?
N2 Ag2 S2 106.43(5) . 3_665 ?
S2 Ag2 S2 180.0 . 3_665 ?
C7 S1 C6 101.81(11) . . ?
C7 S1 Ag1 105.05(7) . . ?
C6 S1 Ag1 85.31(8) . . ?
C10 S2 C18 102.02(11) . . ?
C10 S2 Ag2 99.63(8) . . ?
C18 S2 Ag2 84.06(8) . . ?
O2 S3 O1 115.33(11) . . ?
O2 S3 O3 115.30(12) . . ?
O1 S3 O3 115.01(11) . . ?
O2 S3 C19 102.79(11) . . ?
O1 S3 C19 103.12(11) . . ?
O3 S3 C19 102.59(11) . . ?
C1 N1 C5 118.9(2) . . ?
C1 N1 Ag1 118.17(15) . . ?
C5 N1 Ag1 122.65(15) . . ?
C13 N2 C17 118.7(2) . . ?
C13 N2 Ag2 118.01(15) . . ?
C17 N2 Ag2 123.19(15) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.8(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.3(2) . . ?
N1 C5 C6 118.12(19) . . ?
C4 C5 C6 120.5(2) . . ?
C5 C6 S1 114.53(16) . . ?
C5 C6 H6A 108.6 . . ?
S1 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
S1 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C12 118.8(2) . . ?
C8 C7 S1 119.48(18) . . ?
C12 C7 S1 121.67(18) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 121.1(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 S2 119.78(18) . . ?
C11 C10 S2 121.72(18) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
N2 C13 C14 122.6(2) . . ?
N2 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 118.7(2) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N2 C17 C16 121.4(2) . . ?
N2 C17 C18 117.8(2) . . ?
C16 C17 C18 120.7(2) . . ?
C17 C18 S2 113.90(16) . . ?
C17 C18 H18A 108.8 . . ?
S2 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
S2 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
F3 C19 F2 107.54(19) . . ?
F3 C19 F1 107.0(2) . . ?
F2 C19 F1 107.5(2) . . ?
F3 C19 S3 111.99(17) . . ?
F2 C19 S3 111.73(17) . . ?
F1 C19 S3 110.80(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ag1 S1 C7 109.98(9) 3_565 . . . ?
N1 Ag1 S1 C7 -70.02(9) . . . . ?
S1 Ag1 S1 C7 1(100) 3_565 . . . ?
N1 Ag1 S1 C6 -149.03(9) 3_565 . . . ?
N1 Ag1 S1 C6 30.97(9) . . . . ?
S1 Ag1 S1 C6 102(100) 3_565 . . . ?
N2 Ag2 S2 C10 -112.89(9) 3_665 . . . ?
N2 Ag2 S2 C10 67.11(9) . . . . ?
S2 Ag2 S2 C10 -2(34) 3_665 . . . ?
N2 Ag2 S2 C18 145.88(9) 3_665 . . . ?
N2 Ag2 S2 C18 -34.12(9) . . . . ?
S2 Ag2 S2 C18 -104(36) 3_665 . . . ?
N1 Ag1 N1 C1 72(5) 3_565 . . . ?
S1 Ag1 N1 C1 -23.63(17) 3_565 . . . ?
S1 Ag1 N1 C1 156.37(17) . . . . ?
N1 Ag1 N1 C5 -102(5) 3_565 . . . ?
S1 Ag1 N1 C5 162.73(16) 3_565 . . . ?
S1 Ag1 N1 C5 -17.27(16) . . . . ?
N2 Ag2 N2 C13 -65(17) 3_665 . . . ?
S2 Ag2 N2 C13 -153.92(17) . . . . ?
S2 Ag2 N2 C13 26.08(17) 3_665 . . . ?
N2 Ag2 N2 C17 111(17) 3_665 . . . ?
S2 Ag2 N2 C17 21.91(16) . . . . ?
S2 Ag2 N2 C17 -158.09(16) 3_665 . . . ?
C5 N1 C1 C2 -1.1(3) . . . . ?
Ag1 N1 C1 C2 -174.97(17) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C1 N1 C5 C4 0.2(3) . . . . ?
Ag1 N1 C5 C4 173.79(16) . . . . ?
C1 N1 C5 C6 176.8(2) . . . . ?
Ag1 N1 C5 C6 -9.6(3) . . . . ?
C3 C4 C5 N1 0.6(4) . . . . ?
C3 C4 C5 C6 -176.0(2) . . . . ?
N1 C5 C6 S1 49.8(3) . . . . ?
C4 C5 C6 S1 -133.5(2) . . . . ?
C7 S1 C6 C5 55.88(19) . . . . ?
Ag1 S1 C6 C5 -48.53(16) . . . . ?
C6 S1 C7 C8 -130.99(19) . . . . ?
Ag1 S1 C7 C8 -42.7(2) . . . . ?
C6 S1 C7 C12 51.1(2) . . . . ?
Ag1 S1 C7 C12 139.36(18) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
S1 C7 C8 C9 -177.9(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C8 C9 C10 S2 179.3(2) . . . . ?
C18 S2 C10 C9 129.8(2) . . . . ?
Ag2 S2 C10 C9 43.9(2) . . . . ?
C18 S2 C10 C11 -50.5(2) . . . . ?
Ag2 S2 C10 C11 -136.45(19) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
S2 C10 C11 C12 -179.04(19) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
S1 C7 C12 C11 178.10(19) . . . . ?
C17 N2 C13 C14 2.2(3) . . . . ?
Ag2 N2 C13 C14 178.24(19) . . . . ?
N2 C13 C14 C15 -1.6(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C13 N2 C17 C16 -1.2(3) . . . . ?
Ag2 N2 C17 C16 -176.99(17) . . . . ?
C13 N2 C17 C18 -179.3(2) . . . . ?
Ag2 N2 C17 C18 4.9(3) . . . . ?
C15 C16 C17 N2 -0.4(4) . . . . ?
C15 C16 C17 C18 177.6(2) . . . . ?
N2 C17 C18 S2 -49.8(3) . . . . ?
C16 C17 C18 S2 132.1(2) . . . . ?
C10 S2 C18 C17 -47.52(19) . . . . ?
Ag2 S2 C18 C17 51.09(16) . . . . ?
O2 S3 C19 F3 62.5(2) . . . . ?
O1 S3 C19 F3 -57.75(19) . . . . ?
O3 S3 C19 F3 -177.54(17) . . . . ?
O2 S3 C19 F2 -58.24(19) . . . . ?
O1 S3 C19 F2 -178.46(17) . . . . ?
O3 S3 C19 F2 61.75(19) . . . . ?
O2 S3 C19 F1 -178.11(17) . . . . ?
O1 S3 C19 F1 61.66(19) . . . . ?
O3 S3 C19 F1 -58.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        28.75
_diffrn_measured_fraction_theta_full 0.937
_refine_diff_density_max         2.468
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.125

data_3
_database_code_depnum_ccdc_archive 'CCDC 240742'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Ag F3 N3 O3 S4'
_chemical_formula_weight         743.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9335(6)
_cell_length_b                   12.9848(10)
_cell_length_c                   14.9460(11)
_cell_angle_alpha                86.7800(10)
_cell_angle_beta                 80.9040(10)
_cell_angle_gamma                75.8630(10)
_cell_volume                     1474.01(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             750
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7854
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13810
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         28.84
_reflns_number_total             6932
_reflns_number_gt                5802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w==1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.7658P] where P==(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    fixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6932
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.11547(2) 0.291632(14) 0.284396(12) 0.03105(7) Uani 1 1 d . . .
S1 S 1.18582(7) 0.38767(4) 0.00645(4) 0.02522(12) Uani 1 1 d . . .
S2 S 1.41809(8) 0.26144(5) 0.36133(4) 0.03202(14) Uani 1 1 d . . .
S3 S 0.77144(8) 0.42305(5) 0.30891(4) 0.02851(13) Uani 1 1 d . A .
S4 S 0.44504(8) 0.12528(5) 0.76875(5) 0.03313(14) Uani 1 1 d . . .
F1 F 0.5613(3) 0.03921(18) 0.91749(13) 0.0728(6) Uani 1 1 d . . .
F2 F 0.7645(2) 0.04604(15) 0.80683(14) 0.0580(5) Uani 1 1 d . . .
F3 F 0.6074(2) -0.06835(12) 0.80823(13) 0.0488(4) Uani 1 1 d . . .
O1 O 0.4508(3) 0.22603(15) 0.80126(19) 0.0595(6) Uani 1 1 d . . .
O2 O 0.2829(2) 0.09421(16) 0.79701(17) 0.0510(5) Uani 1 1 d . . .
O3 O 0.5181(3) 0.10445(16) 0.67548(14) 0.0451(5) Uani 1 1 d . . .
N1 N 1.0268(2) 0.21629(15) 0.16415(14) 0.0270(4) Uani 1 1 d . . .
N2 N 1.0732(3) 0.18007(17) 0.41881(14) 0.0344(5) Uani 1 1 d . . .
N3 N 1.1503(2) 0.46475(15) 0.22742(12) 0.0239(4) Uani 1 1 d . . .
C1 C 0.8832(3) 0.1767(2) 0.1845(2) 0.0366(6) Uani 1 1 d . . .
H1 H 0.8279 0.1796 0.2443 0.044 Uiso 1 1 calc R . .
C2 C 0.8134(4) 0.1323(2) 0.1218(2) 0.0436(7) Uani 1 1 d . . .
H2 H 0.7129 0.1068 0.1387 0.052 Uiso 1 1 calc R . .
C3 C 0.8962(4) 0.1266(2) 0.0333(2) 0.0421(7) Uani 1 1 d . . .
H3 H 0.8525 0.0968 -0.0105 0.051 Uiso 1 1 calc R . .
C4 C 1.0450(3) 0.16564(19) 0.01036(18) 0.0332(5) Uani 1 1 d . . .
H4 H 1.1026 0.1624 -0.0490 0.040 Uiso 1 1 calc R . .
C5 C 1.1070(3) 0.20980(17) 0.07744(16) 0.0251(5) Uani 1 1 d . . .
C6 C 1.2643(3) 0.25655(17) 0.05467(16) 0.0251(4) Uani 1 1 d . . .
H6A H 1.3532 0.2128 0.0113 0.030 Uiso 1 1 calc R . .
H6B H 1.3150 0.2615 0.1088 0.030 Uiso 1 1 calc R . .
C7 C 1.3650(3) 0.44680(17) 0.00344(14) 0.0213(4) Uani 1 1 d . . .
C8 C 1.3319(3) 0.55636(17) -0.01011(15) 0.0244(4) Uani 1 1 d . . .
H8 H 1.2189 0.5946 -0.0168 0.029 Uiso 1 1 calc R . .
C9 C 1.5346(3) 0.39054(18) 0.01382(15) 0.0246(4) Uani 1 1 d . . .
H9 H 1.5585 0.3173 0.0232 0.030 Uiso 1 1 calc R . .
C10 C 1.3914(3) 0.13666(18) 0.41506(17) 0.0312(5) Uani 1 1 d . . .
H10A H 1.4203 0.0827 0.3691 0.037 Uiso 1 1 calc R . .
H10B H 1.4745 0.1155 0.4577 0.037 Uiso 1 1 calc R . .
C11 C 1.2092(3) 0.14004(18) 0.46455(16) 0.0296(5) Uani 1 1 d . . .
C12 C 1.1863(4) 0.1027(2) 0.55305(18) 0.0372(6) Uani 1 1 d . . .
H12 H 1.2827 0.0776 0.5832 0.045 Uiso 1 1 calc R . .
C13 C 1.0193(4) 0.1031(2) 0.5961(2) 0.0486(7) Uani 1 1 d . . .
H13 H 1.0015 0.0786 0.6556 0.058 Uiso 1 1 calc R . .
C14 C 0.8783(4) 0.1406(3) 0.5493(2) 0.0498(7) Uani 1 1 d . . .
H14 H 0.7644 0.1399 0.5761 0.060 Uiso 1 1 calc R . .
C15 C 0.9118(4) 0.1790(2) 0.4616(2) 0.0434(6) Uani 1 1 d . . .
H15 H 0.8169 0.2056 0.4307 0.052 Uiso 1 1 calc R . .
C16 C 0.8404(3) 0.50280(19) 0.21235(17) 0.0293(5) Uani 1 1 d . . .
H16A H 0.8601 0.4615 0.1580 0.035 Uiso 1 1 calc R . .
H16B H 0.7452 0.5646 0.2062 0.035 Uiso 1 1 calc R . .
C17 C 1.0040(3) 0.53976(18) 0.21798(15) 0.0253(4) Uani 1 1 d . . .
C18 C 1.0020(3) 0.6471(2) 0.20917(18) 0.0353(6) Uani 1 1 d . . .
H18 H 0.8985 0.6977 0.2035 0.042 Uiso 1 1 calc R . .
C19 C 1.1589(4) 0.6770(2) 0.20902(19) 0.0388(6) Uani 1 1 d . . .
H19 H 1.1612 0.7484 0.2046 0.047 Uiso 1 1 calc R . .
C20 C 1.3097(3) 0.6007(2) 0.21541(17) 0.0342(6) Uani 1 1 d . . .
H20 H 1.4164 0.6190 0.2137 0.041 Uiso 1 1 calc R . .
C21 C 1.3002(3) 0.4961(2) 0.22446(16) 0.0297(5) Uani 1 1 d . . .
H21 H 1.4031 0.4445 0.2287 0.036 Uiso 1 1 calc R . .
C22 C 0.7230(3) 0.51451(18) 0.39898(17) 0.0283(5) Uani 1 1 d . . .
C23 C 0.6416(7) 0.6230(4) 0.3797(4) 0.0315(5) Uani 0.540(4) 1 d P A 1
H23 H 0.6194 0.6464 0.3217 0.038 Uiso 0.540(4) 1 calc PR A 1
C24 C 0.5980(7) 0.6909(4) 0.4519(4) 0.0315(5) Uani 0.540(4) 1 d P A 1
H24 H 0.5414 0.7616 0.4432 0.038 Uiso 0.540(4) 1 calc PR A 1
C25 C 0.6399(3) 0.65290(18) 0.54395(17) 0.0293(5) Uani 1 1 d . . .
C26 C 0.7070(7) 0.5448(4) 0.5501(3) 0.0315(5) Uani 0.540(4) 1 d P A 1
H26 H 0.7247 0.5154 0.6071 0.038 Uiso 0.540(4) 1 calc PR A 1
C27 C 0.7502(7) 0.4765(4) 0.4774(3) 0.0315(5) Uani 0.540(4) 1 d P A 1
H27 H 0.7981 0.4044 0.4856 0.038 Uiso 0.540(4) 1 calc PR A 1
C28 C 0.6021(3) 0.0319(2) 0.82831(19) 0.0375(6) Uani 1 1 d . . .
C23B C 0.5937(9) 0.6043(5) 0.4072(4) 0.0315(5) Uani 0.460(4) 1 d P A 2
H23B H 0.5245 0.6208 0.3612 0.038 Uiso 0.460(4) 1 calc PR A 2
C24B C 0.5553(9) 0.6745(5) 0.4789(4) 0.0315(5) Uani 0.460(4) 1 d P A 2
H24B H 0.4675 0.7368 0.4783 0.038 Uiso 0.460(4) 1 calc PR A 2
C26B C 0.7870(9) 0.5620(4) 0.5498(4) 0.0315(5) Uani 0.460(4) 1 d P A 2
H26B H 0.8514 0.5513 0.5978 0.038 Uiso 0.460(4) 1 calc PR A 2
C27B C 0.8240(9) 0.4927(5) 0.4786(4) 0.0315(5) Uani 0.460(4) 1 d P A 2
H27B H 0.9131 0.4311 0.4796 0.038 Uiso 0.460(4) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.03241(11) 0.02762(10) 0.03128(11) 0.00199(7) -0.00547(7) -0.00378(7)
S1 0.0215(3) 0.0229(3) 0.0330(3) 0.0050(2) -0.0076(2) -0.0076(2)
S2 0.0352(3) 0.0270(3) 0.0269(3) 0.0013(2) 0.0062(2) -0.0013(2)
S3 0.0258(3) 0.0245(3) 0.0350(3) -0.0025(2) -0.0011(2) -0.0074(2)
S4 0.0259(3) 0.0202(3) 0.0519(4) -0.0003(3) -0.0049(3) -0.0037(2)
F1 0.0835(15) 0.0830(15) 0.0407(11) -0.0041(10) -0.0109(10) 0.0032(12)
F2 0.0321(9) 0.0589(11) 0.0863(14) 0.0098(10) -0.0211(9) -0.0120(8)
F3 0.0496(10) 0.0256(8) 0.0687(12) 0.0068(7) -0.0153(9) -0.0016(7)
O1 0.0562(13) 0.0237(10) 0.1000(19) -0.0122(11) -0.0197(13) -0.0046(9)
O2 0.0276(10) 0.0415(11) 0.0814(16) 0.0069(11) -0.0019(10) -0.0093(8)
O3 0.0422(11) 0.0414(11) 0.0470(12) 0.0073(9) -0.0070(9) -0.0028(8)
N1 0.0261(10) 0.0217(9) 0.0329(11) 0.0008(8) -0.0002(8) -0.0082(7)
N2 0.0365(12) 0.0318(11) 0.0319(11) 0.0048(9) -0.0030(9) -0.0053(9)
N3 0.0242(9) 0.0258(9) 0.0218(9) -0.0002(7) -0.0053(7) -0.0051(7)
C1 0.0326(13) 0.0306(13) 0.0457(15) 0.0040(11) 0.0034(11) -0.0126(10)
C2 0.0326(14) 0.0301(13) 0.073(2) 0.0032(13) -0.0075(13) -0.0173(11)
C3 0.0394(15) 0.0296(13) 0.0632(19) -0.0068(12) -0.0201(14) -0.0099(11)
C4 0.0363(13) 0.0264(12) 0.0378(14) -0.0047(10) -0.0095(11) -0.0059(10)
C5 0.0237(11) 0.0167(10) 0.0352(12) 0.0006(9) -0.0057(9) -0.0045(8)
C6 0.0221(10) 0.0220(10) 0.0304(12) 0.0023(9) -0.0028(9) -0.0051(8)
C7 0.0202(10) 0.0253(11) 0.0193(10) -0.0002(8) -0.0023(8) -0.0077(8)
C8 0.0204(10) 0.0244(11) 0.0277(11) 0.0013(9) -0.0047(9) -0.0036(8)
C9 0.0262(11) 0.0208(10) 0.0269(11) 0.0031(8) -0.0053(9) -0.0056(8)
C10 0.0387(13) 0.0207(11) 0.0307(12) -0.0014(9) -0.0039(10) -0.0011(9)
C11 0.0388(13) 0.0186(10) 0.0305(12) -0.0007(9) -0.0039(10) -0.0057(9)
C12 0.0485(16) 0.0326(13) 0.0311(13) 0.0045(10) -0.0078(11) -0.0109(11)
C13 0.063(2) 0.0468(17) 0.0325(15) 0.0108(12) 0.0012(13) -0.0146(14)
C14 0.0446(17) 0.0502(17) 0.0506(18) 0.0095(14) 0.0067(14) -0.0145(14)
C15 0.0394(15) 0.0443(16) 0.0445(16) 0.0086(13) -0.0057(12) -0.0085(12)
C16 0.0237(11) 0.0299(12) 0.0335(13) 0.0033(10) -0.0065(9) -0.0046(9)
C17 0.0248(11) 0.0268(11) 0.0238(11) -0.0006(9) -0.0029(9) -0.0057(9)
C18 0.0337(13) 0.0282(12) 0.0402(14) 0.0018(11) -0.0013(11) -0.0034(10)
C19 0.0509(16) 0.0298(13) 0.0385(14) -0.0011(11) -0.0008(12) -0.0188(12)
C20 0.0343(13) 0.0481(15) 0.0276(12) 0.0027(11) -0.0083(10) -0.0223(12)
C21 0.0266(12) 0.0397(13) 0.0246(11) 0.0022(10) -0.0067(9) -0.0099(10)
C22 0.0236(11) 0.0253(11) 0.0346(13) -0.0025(9) 0.0029(9) -0.0076(9)
C23 0.0378(14) 0.0276(10) 0.0269(10) 0.0001(7) -0.0114(10) 0.0004(9)
C24 0.0378(14) 0.0276(10) 0.0269(10) 0.0001(7) -0.0114(10) 0.0004(9)
C25 0.0282(12) 0.0244(11) 0.0309(12) 0.0002(9) 0.0061(9) -0.0051(9)
C26 0.0378(14) 0.0276(10) 0.0269(10) 0.0001(7) -0.0114(10) 0.0004(9)
C27 0.0378(14) 0.0276(10) 0.0269(10) 0.0001(7) -0.0114(10) 0.0004(9)
C28 0.0320(13) 0.0339(13) 0.0453(16) -0.0041(11) -0.0071(11) -0.0039(10)
C23B 0.0378(14) 0.0276(10) 0.0269(10) 0.0001(7) -0.0114(10) 0.0004(9)
C24B 0.0378(14) 0.0276(10) 0.0269(10) 0.0001(7) -0.0114(10) 0.0004(9)
C26B 0.0378(14) 0.0276(10) 0.0269(10) 0.0001(7) -0.0114(10) 0.0004(9)
C27B 0.0378(14) 0.0276(10) 0.0269(10) 0.0001(7) -0.0114(10) 0.0004(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.370(2) . ?
Ag1 N3 2.4224(19) . ?
Ag1 N2 2.438(2) . ?
Ag1 S2 2.7572(7) . ?
Ag1 S3 2.8239(6) . ?
S1 C7 1.767(2) . ?
S1 C6 1.814(2) . ?
S2 C25 1.781(2) 2_766 ?
S2 C10 1.812(2) . ?
S3 C22 1.779(2) . ?
S3 C16 1.820(2) . ?
S4 O1 1.434(2) . ?
S4 O2 1.435(2) . ?
S4 O3 1.436(2) . ?
S4 C28 1.819(3) . ?
F1 C28 1.324(3) . ?
F2 C28 1.332(3) . ?
F3 C28 1.341(3) . ?
N1 C1 1.346(3) . ?
N1 C5 1.348(3) . ?
N2 C15 1.340(3) . ?
N2 C11 1.350(3) . ?
N3 C17 1.342(3) . ?
N3 C21 1.342(3) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.502(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.391(3) . ?
C7 C9 1.393(3) . ?
C8 C9 1.391(3) 2_865 ?
C8 H8 0.9300 . ?
C9 C8 1.391(3) 2_865 ?
C9 H9 0.9300 . ?
C10 C11 1.507(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.383(3) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.505(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.390(3) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.275(5) . ?
C22 C23B 1.349(6) . ?
C22 C23 1.434(5) . ?
C22 C27B 1.513(6) . ?
C23 C24 1.378(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.495(6) . ?
C24 H24 0.9300 . ?
C25 C24B 1.248(7) . ?
C25 C26 1.378(5) . ?
C25 C26B 1.453(6) . ?
C25 S2 1.781(2) 2_766 ?
C26 C27 1.388(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C23B C24B 1.394(8) . ?
C23B H23B 0.9300 . ?
C24B H24B 0.9300 . ?
C26B C27B 1.381(8) . ?
C26B H26B 0.9300 . ?
C27B H27B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N3 104.93(6) . . ?
N1 Ag1 N2 107.32(7) . . ?
N3 Ag1 N2 145.82(7) . . ?
N1 Ag1 S2 136.16(5) . . ?
N3 Ag1 S2 90.13(4) . . ?
N2 Ag1 S2 74.31(5) . . ?
N1 Ag1 S3 85.76(5) . . ?
N3 Ag1 S3 75.31(5) . . ?
N2 Ag1 S3 95.98(5) . . ?
S2 Ag1 S3 138.078(19) . . ?
C7 S1 C6 103.28(10) . . ?
C25 S2 C10 101.22(11) 2_766 . ?
C25 S2 Ag1 105.09(8) 2_766 . ?
C10 S2 Ag1 93.02(9) . . ?
C22 S3 C16 102.04(11) . . ?
C22 S3 Ag1 115.55(8) . . ?
C16 S3 Ag1 87.99(8) . . ?
O1 S4 O2 115.08(14) . . ?
O1 S4 O3 115.84(14) . . ?
O2 S4 O3 114.36(14) . . ?
O1 S4 C28 102.81(13) . . ?
O2 S4 C28 103.87(13) . . ?
O3 S4 C28 102.30(12) . . ?
C1 N1 C5 117.3(2) . . ?
C1 N1 Ag1 116.92(17) . . ?
C5 N1 Ag1 125.81(15) . . ?
C15 N2 C11 117.2(2) . . ?
C15 N2 Ag1 121.25(17) . . ?
C11 N2 Ag1 119.43(16) . . ?
C17 N3 C21 117.6(2) . . ?
C17 N3 Ag1 117.55(14) . . ?
C21 N3 Ag1 123.12(15) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 117.0(2) . . ?
C4 C5 C6 120.6(2) . . ?
C5 C6 S1 106.25(15) . . ?
C5 C6 H6A 110.5 . . ?
S1 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
S1 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
C8 C7 C9 118.96(19) . . ?
C8 C7 S1 117.02(16) . . ?
C9 C7 S1 124.02(17) . . ?
C9 C8 C7 120.9(2) 2_865 . ?
C9 C8 H8 119.6 2_865 . ?
C7 C8 H8 119.6 . . ?
C8 C9 C7 120.1(2) 2_865 . ?
C8 C9 H9 119.9 2_865 . ?
C7 C9 H9 119.9 . . ?
C11 C10 S2 114.34(16) . . ?
C11 C10 H10A 108.7 . . ?
S2 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
S2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C12 122.6(2) . . ?
N2 C11 C10 117.3(2) . . ?
C12 C11 C10 120.2(2) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
N2 C15 C14 123.8(3) . . ?
N2 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C17 C16 S3 114.94(16) . . ?
C17 C16 H16A 108.5 . . ?
S3 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
S3 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
N3 C17 C18 122.5(2) . . ?
N3 C17 C16 117.2(2) . . ?
C18 C17 C16 120.3(2) . . ?
C17 C18 C19 118.2(2) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
N3 C21 C20 123.5(2) . . ?
N3 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C27 C22 C23B 109.7(4) . . ?
C27 C22 C23 125.0(3) . . ?
C23B C22 C23 24.6(3) . . ?
C27 C22 C27B 26.1(3) . . ?
C23B C22 C27B 113.3(4) . . ?
C23 C22 C27B 117.4(3) . . ?
C27 C22 S3 117.1(3) . . ?
C23B C22 S3 125.9(3) . . ?
C23 C22 S3 117.6(3) . . ?
C27B C22 S3 120.7(3) . . ?
C24 C23 C22 116.2(4) . . ?
C24 C23 H23 121.9 . . ?
C22 C23 H23 121.9 . . ?
C23 C24 C25 121.3(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24B C25 C26 110.0(4) . . ?
C24B C25 C26B 125.3(4) . . ?
C26 C25 C26B 29.4(3) . . ?
C24B C25 C24 20.8(3) . . ?
C26 C25 C24 113.7(3) . . ?
C26B C25 C24 117.9(3) . . ?
C24B C25 S2 119.3(3) . 2_766 ?
C26 C25 S2 123.8(3) . 2_766 ?
C26B C25 S2 115.4(3) . 2_766 ?
C24 C25 S2 122.1(2) . 2_766 ?
C25 C26 C27 124.7(4) . . ?
C25 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C22 C27 C26 118.8(4) . . ?
C22 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
F1 C28 F2 106.9(2) . . ?
F1 C28 F3 106.7(2) . . ?
F2 C28 F3 107.6(2) . . ?
F1 C28 S4 112.54(19) . . ?
F2 C28 S4 112.30(19) . . ?
F3 C28 S4 110.59(18) . . ?
C22 C23B C24B 125.4(5) . . ?
C22 C23B H23B 117.3 . . ?
C24B C23B H23B 117.3 . . ?
C25 C24B C23B 119.3(5) . . ?
C25 C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C27B C26B C25 114.9(5) . . ?
C27B C26B H26B 122.6 . . ?
C25 C26B H26B 122.6 . . ?
C26B C27B C22 121.6(5) . . ?
C26B C27B H27B 119.2 . . ?
C22 C27B H27B 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ag1 S2 C25 -175.36(10) . . . 2_766 ?
N3 Ag1 S2 C25 72.66(9) . . . 2_766 ?
N2 Ag1 S2 C25 -76.51(10) . . . 2_766 ?
S3 Ag1 S2 C25 4.81(9) . . . 2_766 ?
N1 Ag1 S2 C10 -72.88(10) . . . . ?
N3 Ag1 S2 C10 175.13(9) . . . . ?
N2 Ag1 S2 C10 25.97(10) . . . . ?
S3 Ag1 S2 C10 107.29(8) . . . . ?
N1 Ag1 S3 C22 179.39(10) . . . . ?
N3 Ag1 S3 C22 -73.96(10) . . . . ?
N2 Ag1 S3 C22 72.39(10) . . . . ?
S2 Ag1 S3 C22 -0.73(9) . . . . ?
N1 Ag1 S3 C16 -78.22(9) . . . . ?
N3 Ag1 S3 C16 28.43(9) . . . . ?
N2 Ag1 S3 C16 174.78(10) . . . . ?
S2 Ag1 S3 C16 101.66(8) . . . . ?
N3 Ag1 N1 C1 -129.25(17) . . . . ?
N2 Ag1 N1 C1 39.27(18) . . . . ?
S2 Ag1 N1 C1 124.43(16) . . . . ?
S3 Ag1 N1 C1 -55.69(17) . . . . ?
N3 Ag1 N1 C5 50.60(19) . . . . ?
N2 Ag1 N1 C5 -140.89(17) . . . . ?
S2 Ag1 N1 C5 -55.7(2) . . . . ?
S3 Ag1 N1 C5 124.16(18) . . . . ?
N1 Ag1 N2 C15 -71.5(2) . . . . ?
N3 Ag1 N2 C15 88.4(2) . . . . ?
S2 Ag1 N2 C15 154.3(2) . . . . ?
S3 Ag1 N2 C15 15.9(2) . . . . ?
N1 Ag1 N2 C11 125.60(18) . . . . ?
N3 Ag1 N2 C11 -74.4(2) . . . . ?
S2 Ag1 N2 C11 -8.60(17) . . . . ?
S3 Ag1 N2 C11 -146.99(17) . . . . ?
N1 Ag1 N3 C17 71.56(17) . . . . ?
N2 Ag1 N3 C17 -88.67(19) . . . . ?
S2 Ag1 N3 C17 -150.11(16) . . . . ?
S3 Ag1 N3 C17 -9.88(15) . . . . ?
N1 Ag1 N3 C21 -123.88(18) . . . . ?
N2 Ag1 N3 C21 75.9(2) . . . . ?
S2 Ag1 N3 C21 14.46(17) . . . . ?
S3 Ag1 N3 C21 154.69(18) . . . . ?
C5 N1 C1 C2 -1.1(4) . . . . ?
Ag1 N1 C1 C2 178.7(2) . . . . ?
N1 C1 C2 C3 0.9(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C1 N1 C5 C4 0.8(3) . . . . ?
Ag1 N1 C5 C4 -179.03(16) . . . . ?
C1 N1 C5 C6 178.5(2) . . . . ?
Ag1 N1 C5 C6 -1.4(3) . . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C3 C4 C5 C6 -177.8(2) . . . . ?
N1 C5 C6 S1 -98.1(2) . . . . ?
C4 C5 C6 S1 79.6(2) . . . . ?
C7 S1 C6 C5 168.43(16) . . . . ?
C6 S1 C7 C8 -165.15(17) . . . . ?
C6 S1 C7 C9 14.8(2) . . . . ?
C9 C7 C8 C9 0.3(4) . . . 2_865 ?
S1 C7 C8 C9 -179.72(18) . . . 2_865 ?
C8 C7 C9 C8 -0.3(4) . . . 2_865 ?
S1 C7 C9 C8 179.73(17) . . . 2_865 ?
C25 S2 C10 C11 58.6(2) 2_766 . . . ?
Ag1 S2 C10 C11 -47.45(18) . . . . ?
C15 N2 C11 C12 -2.4(4) . . . . ?
Ag1 N2 C11 C12 161.14(19) . . . . ?
C15 N2 C11 C10 177.3(2) . . . . ?
Ag1 N2 C11 C10 -19.1(3) . . . . ?
S2 C10 C11 N2 50.8(3) . . . . ?
S2 C10 C11 C12 -129.4(2) . . . . ?
N2 C11 C12 C13 2.0(4) . . . . ?
C10 C11 C12 C13 -177.8(2) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 -1.8(5) . . . . ?
C11 N2 C15 C14 0.7(4) . . . . ?
Ag1 N2 C15 C14 -162.5(2) . . . . ?
C13 C14 C15 N2 1.4(5) . . . . ?
C22 S3 C16 C17 63.35(19) . . . . ?
Ag1 S3 C16 C17 -52.36(17) . . . . ?
C21 N3 C17 C18 -2.7(3) . . . . ?
Ag1 N3 C17 C18 162.75(18) . . . . ?
C21 N3 C17 C16 174.2(2) . . . . ?
Ag1 N3 C17 C16 -20.3(3) . . . . ?
S3 C16 C17 N3 57.8(3) . . . . ?
S3 C16 C17 C18 -125.2(2) . . . . ?
N3 C17 C18 C19 0.9(4) . . . . ?
C16 C17 C18 C19 -176.0(2) . . . . ?
C17 C18 C19 C20 1.4(4) . . . . ?
C18 C19 C20 C21 -1.8(4) . . . . ?
C17 N3 C21 C20 2.3(3) . . . . ?
Ag1 N3 C21 C20 -162.28(18) . . . . ?
C19 C20 C21 N3 0.0(4) . . . . ?
C16 S3 C22 C27 -148.0(3) . . . . ?
Ag1 S3 C22 C27 -54.5(4) . . . . ?
C16 S3 C22 C23B 65.0(4) . . . . ?
Ag1 S3 C22 C23B 158.5(4) . . . . ?
C16 S3 C22 C23 37.7(3) . . . . ?
Ag1 S3 C22 C23 131.2(3) . . . . ?
C16 S3 C22 C27B -118.4(3) . . . . ?
Ag1 S3 C22 C27B -24.8(4) . . . . ?
C27 C22 C23 C24 3.1(7) . . . . ?
C23B C22 C23 C24 60.2(9) . . . . ?
C27B C22 C23 C24 -26.2(6) . . . . ?
S3 C22 C23 C24 176.9(4) . . . . ?
C22 C23 C24 C25 2.0(7) . . . . ?
C23 C24 C25 C24B -90.4(13) . . . . ?
C23 C24 C25 C26 -6.3(6) . . . . ?
C23 C24 C25 C26B 26.1(7) . . . . ?
C23 C24 C25 S2 -179.0(4) . . . 2_766 ?
C24B C25 C26 C27 28.4(7) . . . . ?
C26B C25 C26 C27 -99.1(9) . . . . ?
C24 C25 C26 C27 6.3(7) . . . . ?
S2 C25 C26 C27 178.9(4) 2_766 . . . ?
C23B C22 C27 C26 -25.2(6) . . . . ?
C23 C22 C27 C26 -3.5(7) . . . . ?
C27B C22 C27 C26 77.8(8) . . . . ?
S3 C22 C27 C26 -177.3(4) . . . . ?
C25 C26 C27 C22 -1.7(8) . . . . ?
O1 S4 C28 F1 58.2(2) . . . . ?
O2 S4 C28 F1 -62.1(2) . . . . ?
O3 S4 C28 F1 178.6(2) . . . . ?
O1 S4 C28 F2 -62.5(2) . . . . ?
O2 S4 C28 F2 177.2(2) . . . . ?
O3 S4 C28 F2 58.0(2) . . . . ?
O1 S4 C28 F3 177.3(2) . . . . ?
O2 S4 C28 F3 57.1(2) . . . . ?
O3 S4 C28 F3 -62.2(2) . . . . ?
C27 C22 C23B C24B 29.9(7) . . . . ?
C23 C22 C23B C24B -103.2(12) . . . . ?
C27B C22 C23B C24B 2.0(8) . . . . ?
S3 C22 C23B C24B 178.9(4) . . . . ?
C26 C25 C24B C23B -24.2(7) . . . . ?
C26B C25 C24B C23B 4.3(8) . . . . ?
C24 C25 C24B C23B 80.0(12) . . . . ?
S2 C25 C24B C23B -176.3(4) 2_766 . . . ?
C22 C23B C24B C25 -3.2(9) . . . . ?
C24B C25 C26B C27B -4.3(8) . . . . ?
C26 C25 C26B C27B 61.8(7) . . . . ?
C24 C25 C26B C27B -27.3(7) . . . . ?
S2 C25 C26B C27B 176.2(4) 2_766 . . . ?
C25 C26B C27B C22 3.0(8) . . . . ?
C27 C22 C27B C26B -89.5(10) . . . . ?
C23B C22 C27B C26B -2.1(7) . . . . ?
C23 C22 C27B C26B 24.7(7) . . . . ?
S3 C22 C27B C26B -179.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.896
_diffrn_reflns_theta_full        28.84
_diffrn_measured_fraction_theta_full 0.896
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.082